tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

C15H24N4O2 — CID 170565838

IUPACtert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCc1ncn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C15H24N4O2/c1-5-12-16-10-19(17-12)11-6-15(7-11)8-18(9-15)13(20)21-14(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyGDVSHACTGQQZRQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170565838) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170565838
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Nametert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCc1ncn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C15H24N4O2/c1-5-12-16-10-19(17-12)11-6-15(7-11)8-18(9-15)13(20)21-14(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyGDVSHACTGQQZRQ-UHFFFAOYSA-N
XLogP2.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533050
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 135341976
tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792254
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl (6R,7R)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170617037
tert-butyl (7S)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 167108536
tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170578230
tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784794
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
tert-butyl 6-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 158081804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 170565838) is tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CCc1ncn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is GDVSHACTGQQZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-5-12-16-10-19(17-12)11-6-15(7-11)8-18(9-15)13(20)21-14(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170565838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).